#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:14:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179959 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/53/7025305.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7025305
loop_
_publ_author_name
'Langley, Stuart K.'
'Moubaraki, Boujemaa'
'Berry, Kevin J.'
'Murray, Keith S.'
_publ_section_title
;
 Supertetrahedral icosanuclear and ring-like decanuclear mixed valent
 manganese(ii/iii) triethanolamine clusters
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4848
_journal_paper_doi               10.1039/b926795f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
C156 H170 F8 Mn10 N6 O30, 2(C4 H10 O), 4(C2 H3 N)
;
_chemical_formula_sum            'C172 H202 F8 Mn10 N10 O32'
_chemical_formula_weight         3622.84
_chemical_name_common            work
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.0530(10)
_cell_angle_beta                 105.1330(10)
_cell_angle_gamma                99.4390(10)
_cell_formula_units_Z            1
_cell_length_a                   15.0189(3)
_cell_length_b                   16.8546(4)
_cell_length_c                   17.5974(4)
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.23
_cell_volume                     4129.87(16)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  X-SEED
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'APEX X8 Apex CCD'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68060
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1882
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         24285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0610P)²+1.8631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                16560
_reflns_number_total             24285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926795f.txt
_cod_data_source_block           2_Mn10_tpaa
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn3 Mn 0.07515(2) 0.00985(2) 0.25762(2) 0.01137(8) Uani 1 1 d .
Mn1 Mn -0.11385(2) -0.01555(2) 0.445284(19) 0.01017(8) Uani 1 1 d .
Mn4 Mn 0.11283(2) 0.14138(2) 0.423822(19) 0.01049(8) Uani 1 1 d .
Mn2 Mn -0.06009(2) -0.15553(2) 0.256942(19) 0.01015(8) Uani 1 1 d .
Mn5 Mn 0.13919(2) 0.23271(2) 0.61011(2) 0.01061(8) Uani 1 1 d .
F2 F 0.02807(9) 0.03621(8) 0.44716(7) 0.0124(3) Uani 1 1 d .
F4 F 0.17740(9) 0.07139(8) 0.37352(7) 0.0147(3) Uani 1 1 d .
N1 N -0.27988(13) -0.02103(12) 0.40706(11) 0.0138(4) Uani 1 1 d .
F3 F 0.06624(9) -0.08992(8) 0.32067(7) 0.0141(3) Uani 1 1 d .
F1 F -0.11166(9) -0.11377(8) 0.35504(7) 0.0138(3) Uani 1 1 d .
O12 O 0.19335(10) 0.14440(10) 0.52973(9) 0.0124(3) Uani 1 1 d .
O13 O 0.05510(11) 0.20830(10) 0.48450(9) 0.0138(3) Uani 1 1 d .
O10 O 0.20563(11) 0.25618(10) 0.41256(9) 0.0166(3) Uani 1 1 d .
O6 O -0.07058(11) -0.06238(10) 0.21362(9) 0.0121(3) Uani 1 1 d .
O2 O -0.13009(11) 0.09152(10) 0.52870(10) 0.0157(3) Uani 1 1 d .
O7 O 0.10805(11) -0.09078(10) 0.17423(10) 0.0161(3) Uani 1 1 d .
O9 O 0.02056(11) 0.11568(10) 0.31980(9) 0.0136(3) Uani 1 1 d .
O15 O 0.25628(11) 0.27064(10) 0.72550(9) 0.0158(3) Uani 1 1 d .
O5 O 0.00612(11) -0.20553(10) 0.17208(9) 0.0149(3) Uani 1 1 d .
O14 O 0.24036(12) 0.33019(10) 0.57871(11) 0.0175(4) Uani 1 1 d .
O4 O -0.05094(11) -0.24121(10) 0.30983(9) 0.0148(3) Uani 1 1 d .
O1 O -0.14598(13) 0.05573(12) 0.34782(11) 0.0181(4) Uani 1 1 d .
O8 O 0.18515(12) 0.08185(12) 0.21697(10) 0.0182(4) Uani 1 1 d .
O3 O -0.19134(11) -0.20973(10) 0.19181(9) 0.0161(3) Uani 1 1 d .
C42 C 0.14322(16) -0.29336(15) 0.14911(14) 0.0155(5) Uani 1 1 d .
C9 C -0.43188(16) -0.33799(14) 0.13755(13) 0.0145(5) Uani 1 1 d .
N3 N 0.06274(14) 0.34732(12) 0.59493(11) 0.0150(4) Uani 1 1 d .
C29 C 0.12456(16) -0.22343(14) 0.10517(13) 0.0128(5) Uani 1 1 d .
C10 C -0.46178(17) -0.30276(16) 0.20076(14) 0.0188(5) Uani 1 1 d .
H10 H -0.4185 -0.2647 0.2450 0.023 Uiso 1 1 calc R
O11 O 0.22832(13) 0.23794(11) 0.29017(10) 0.0244(4) Uani 1 1 d .
C1 C -0.23332(17) 0.01171(16) 0.28949(14) 0.0191(5) Uani 1 1 d .
H1A H -0.2303 -0.0447 0.2689 0.023 Uiso 1 1 calc R
H1B H -0.2483 0.0383 0.2445 0.023 Uiso 1 1 calc R
C78 C 0.04689(19) 0.37678(15) 0.67309(14) 0.0183(5) Uani 1 1 d .
H78A H 0.0051 0.4149 0.6672 0.022 Uiso 1 1 calc R
H78B H 0.1066 0.4062 0.7125 0.022 Uiso 1 1 calc R
C21 C -0.34520(16) -0.26310(15) 0.06315(14) 0.0153(5) Uani 1 1 d .
C8 C -0.33238(16) -0.31256(14) 0.12942(13) 0.0134(5) Uani 1 1 d .
C27 C -0.00352(17) -0.30517(15) 0.29680(14) 0.0163(5) Uani 1 1 d .
H27A H 0.0633 -0.2863 0.3259 0.020 Uiso 1 1 calc R
H27B H -0.0103 -0.3225 0.2397 0.020 Uiso 1 1 calc R
C61 C 0.34975(17) 0.50667(15) 0.45699(14) 0.0184(5) Uani 1 1 d .
H61 H 0.4147 0.5103 0.4707 0.022 Uiso 1 1 calc R
C7 C -0.25494(16) -0.25845(14) 0.20719(14) 0.0136(5) Uani 1 1 d .
C5 C -0.32942(16) -0.10857(14) 0.38828(14) 0.0155(5) Uani 1 1 d .
H5A H -0.3225 -0.1367 0.3378 0.019 Uiso 1 1 calc R
H5B H -0.3963 -0.1114 0.3806 0.019 Uiso 1 1 calc R
C36 C 0.05889(17) -0.25989(14) 0.01817(14) 0.0142(5) Uani 1 1 d .
N2 N -0.01002(14) 0.06495(12) 0.15239(11) 0.0154(4) Uani 1 1 d .
C28 C 0.07595(16) -0.16742(15) 0.15510(13) 0.0130(5) Uani 1 1 d .
C70 C 0.49517(18) 0.34680(17) 0.60000(16) 0.0237(6) Uani 1 1 d .
H70 H 0.5168 0.3767 0.6534 0.028 Uiso 1 1 calc R
C30 C 0.21678(17) -0.17102(14) 0.10096(14) 0.0147(5) Uani 1 1 d .
C12 C -0.62102(18) -0.38072(17) 0.13452(16) 0.0250(6) Uani 1 1 d .
H12 H -0.6839 -0.3943 0.1336 0.030 Uiso 1 1 calc R
C3 C -0.22240(17) 0.10831(15) 0.51264(15) 0.0178(5) Uani 1 1 d .
H3A H -0.2294 0.1441 0.4749 0.021 Uiso 1 1 calc R
H3B H -0.2306 0.1368 0.5624 0.021 Uiso 1 1 calc R
C56 C 0.28861(16) 0.43002(15) 0.42084(13) 0.0148(5) Uani 1 1 d .
C44 C 0.21391(18) -0.33315(18) 0.27295(16) 0.0255(6) Uani 1 1 d .
H44 H 0.2490 -0.3181 0.3273 0.031 Uiso 1 1 calc R
C74 C -0.00730(17) 0.25764(16) 0.45698(14) 0.0178(5) Uani 1 1 d .
H74A H -0.0664 0.2230 0.4206 0.021 Uiso 1 1 calc R
H74B H 0.0199 0.2937 0.4277 0.021 Uiso 1 1 calc R
C75 C -0.02551(17) 0.30896(16) 0.52921(14) 0.0185(5) Uani 1 1 d .
H75A H -0.0564 0.3518 0.5122 0.022 Uiso 1 1 calc R
H75B H -0.0678 0.2739 0.5492 0.022 Uiso 1 1 calc R
C14 C -0.49868(17) -0.39554(17) 0.07315(15) 0.0220(6) Uani 1 1 d .
H14 H -0.4800 -0.4199 0.0300 0.026 Uiso 1 1 calc R
C41 C 0.09788(19) -0.28870(16) -0.04198(15) 0.0205(5) Uani 1 1 d .
H41 H 0.1631 -0.2830 -0.0293 0.025 Uiso 1 1 calc R
C2 C -0.30638(16) 0.01373(16) 0.33446(14) 0.0175(5) Uani 1 1 d .
H2A H -0.3119 0.0703 0.3508 0.021 Uiso 1 1 calc R
H2B H -0.3674 -0.0180 0.2989 0.021 Uiso 1 1 calc R
C31 C 0.21062(18) -0.10991(15) 0.05709(15) 0.0185(5) Uani 1 1 d .
H31 H 0.1513 -0.1029 0.0302 0.022 Uiso 1 1 calc R
C50 C -0.06601(17) 0.11838(15) 0.18538(13) 0.0153(5) Uani 1 1 d .
H50A H -0.1230 0.0846 0.1889 0.018 Uiso 1 1 calc R
H50B H -0.0845 0.1545 0.1496 0.018 Uiso 1 1 calc R
C51 C -0.00766(17) 0.17024(15) 0.26930(13) 0.0155(5) Uani 1 1 d .
H51A H 0.0476 0.2064 0.2657 0.019 Uiso 1 1 calc R
H51B H -0.0451 0.2041 0.2918 0.019 Uiso 1 1 calc R
C6 C -0.29304(15) -0.15325(15) 0.45344(14) 0.0148(5) Uani 1 1 d .
H6A H -0.3076 -0.1306 0.5022 0.018 Uiso 1 1 calc R
H6B H -0.3240 -0.2114 0.4357 0.018 Uiso 1 1 calc R
C68 C 0.40075(16) 0.33157(15) 0.46187(14) 0.0165(5) Uani 1 1 d .
C62 C 0.37268(17) 0.37860(15) 0.32914(14) 0.0163(5) Uani 1 1 d .
C26 C -0.34742(19) -0.29394(17) -0.01609(15) 0.0246(6) Uani 1 1 d .
H26 H -0.3388 -0.3472 -0.0312 0.029 Uiso 1 1 calc R
C76 C 0.12286(18) 0.41310(15) 0.57378(15) 0.0205(5) Uani 1 1 d .
H76A H 0.1133 0.4665 0.5970 0.025 Uiso 1 1 calc R
H76B H 0.1049 0.4059 0.5155 0.025 Uiso 1 1 calc R
C4 C -0.29767(17) 0.02889(15) 0.47734(14) 0.0180(5) Uani 1 1 d .
H4A H -0.2977 -0.0028 0.5184 0.022 Uiso 1 1 calc R
H4B H -0.3594 0.0419 0.4606 0.022 Uiso 1 1 calc R
C43 C 0.19380(17) -0.27297(16) 0.23107(15) 0.0190(5) Uani 1 1 d .
H43 H 0.2144 -0.2177 0.2581 0.023 Uiso 1 1 calc R
C22 C -0.36238(17) -0.18424(16) 0.08191(15) 0.0195(5) Uani 1 1 d .
H22 H -0.3634 -0.1630 0.1341 0.023 Uiso 1 1 calc R
C45 C 0.1818(2) -0.41592(18) 0.23409(18) 0.0302(7) Uani 1 1 d .
H45 H 0.1951 -0.4566 0.2621 0.036 Uiso 1 1 calc R
C60 C 0.31642(19) 0.57766(16) 0.47299(16) 0.0241(6) Uani 1 1 d .
H60 H 0.3588 0.6280 0.4980 0.029 Uiso 1 1 calc R
C33 C 0.37944(19) -0.06934(17) 0.09069(17) 0.0289(6) Uani 1 1 d .
H33 H 0.4334 -0.0350 0.0884 0.035 Uiso 1 1 calc R
C77 C 0.22575(18) 0.41093(15) 0.60491(15) 0.0213(5) Uani 1 1 d .
H77A H 0.2634 0.4505 0.5854 0.026 Uiso 1 1 calc R
H77B H 0.2463 0.4265 0.6635 0.026 Uiso 1 1 calc R
C32 C 0.29063(19) -0.05913(17) 0.05236(17) 0.0256(6) Uani 1 1 d .
H32 H 0.2845 -0.0182 0.0234 0.031 Uiso 1 1 calc R
C46 C 0.1299(2) -0.43724(18) 0.15341(18) 0.0296(6) Uani 1 1 d .
H46 H 0.1074 -0.4927 0.1271 0.036 Uiso 1 1 calc R
C58 C 0.15782(18) 0.49877(17) 0.41468(16) 0.0239(6) Uani 1 1 d .
H58 H 0.0930 0.4959 0.3999 0.029 Uiso 1 1 calc R
C49 C -0.12533(17) -0.06540(15) 0.13396(13) 0.0156(5) Uani 1 1 d .
H49A H -0.1826 -0.0464 0.1354 0.019 Uiso 1 1 calc R
H49B H -0.1434 -0.1219 0.1025 0.019 Uiso 1 1 calc R
C52 C 0.05653(18) 0.11129(15) 0.11913(14) 0.0184(5) Uani 1 1 d .
H52A H 0.0693 0.1697 0.1441 0.022 Uiso 1 1 calc R
H52B H 0.0280 0.1042 0.0615 0.022 Uiso 1 1 calc R
C57 C 0.19151(17) 0.42744(16) 0.39933(14) 0.0179(5) Uani 1 1 d .
H57 H 0.1488 0.3772 0.3744 0.021 Uiso 1 1 calc R
C15 C -0.28740(16) -0.38736(15) 0.11522(14) 0.0175(5) Uani 1 1 d .
C48 C -0.06879(18) -0.01100(14) 0.09421(13) 0.0163(5) Uani 1 1 d .
H48A H -0.0285 -0.0417 0.0720 0.020 Uiso 1 1 calc R
H48B H -0.1120 0.0035 0.0500 0.020 Uiso 1 1 calc R
C54 C 0.24646(16) 0.27602(15) 0.36155(14) 0.0157(5) Uani 1 1 d .
C37 C -0.03916(17) -0.26968(15) -0.00348(14) 0.0184(5) Uani 1 1 d .
H37 H -0.0674 -0.2511 0.0353 0.022 Uiso 1 1 calc R
C13 C -0.59230(18) -0.41753(18) 0.07165(16) 0.0266(6) Uani 1 1 d .
H13 H -0.6354 -0.4569 0.0284 0.032 Uiso 1 1 calc R
C47 C 0.11102(18) -0.37643(16) 0.11119(16) 0.0208(5) Uani 1 1 d .
H47 H 0.0763 -0.3917 0.0567 0.025 Uiso 1 1 calc R
C24 C -0.3767(2) -0.16730(19) -0.05265(17) 0.0336(7) Uani 1 1 d .
H24 H -0.3853 -0.1351 -0.0908 0.040 Uiso 1 1 calc R
C55 C 0.32858(16) 0.35503(14) 0.39460(14) 0.0145(5) Uani 1 1 d .
C35 C 0.30653(18) -0.18167(17) 0.13731(16) 0.0232(6) Uani 1 1 d .
H35 H 0.3131 -0.2233 0.1655 0.028 Uiso 1 1 calc R
C63 C 0.31632(18) 0.39751(16) 0.26146(15) 0.0205(5) Uani 1 1 d .
H63 H 0.2512 0.3878 0.2524 0.025 Uiso 1 1 calc R
C23 C -0.37797(19) -0.13670(17) 0.02524(16) 0.0265(6) Uani 1 1 d .
H23 H -0.3893 -0.0843 0.0394 0.032 Uiso 1 1 calc R
C72 C 0.49299(18) 0.23164(17) 0.49825(17) 0.0257(6) Uani 1 1 d .
H72 H 0.5126 0.1833 0.4832 0.031 Uiso 1 1 calc R
C64 C 0.3547(2) 0.43039(17) 0.20726(16) 0.0251(6) Uani 1 1 d .
H64 H 0.3153 0.4429 0.1627 0.030 Uiso 1 1 calc R
C67 C 0.46910(18) 0.39345(17) 0.34014(16) 0.0237(6) Uani 1 1 d .
H67 H 0.5087 0.3817 0.3850 0.028 Uiso 1 1 calc R
C38 C -0.09542(19) -0.30676(16) -0.08217(15) 0.0230(6) Uani 1 1 d .
H38 H -0.1607 -0.3129 -0.0954 0.028 Uiso 1 1 calc R
C20 C -0.21045(19) -0.38251(18) 0.08522(17) 0.0297(6) Uani 1 1 d .
H20 H -0.1900 -0.3355 0.0681 0.036 Uiso 1 1 calc R
C73 C 0.43224(18) 0.25979(16) 0.44123(16) 0.0214(5) Uani 1 1 d .
H73 H 0.4117 0.2302 0.3877 0.026 Uiso 1 1 calc R
C69 C 0.43263(17) 0.37426(16) 0.54202(15) 0.0193(5) Uani 1 1 d .
H69 H 0.4120 0.4220 0.5574 0.023 Uiso 1 1 calc R
C25 C -0.3625(2) -0.24582(19) -0.07308(17) 0.0353(7) Uani 1 1 d .
H25 H -0.3629 -0.2671 -0.1257 0.042 Uiso 1 1 calc R
C19 C -0.1636(2) -0.4465(2) 0.0802(2) 0.0442(9) Uani 1 1 d .
H19 H -0.1131 -0.4427 0.0587 0.053 Uiso 1 1 calc R
C18 C -0.1911(3) -0.5154(2) 0.1070(2) 0.0488(10) Uani 1 1 d .
H18 H -0.1599 -0.5585 0.1034 0.059 Uiso 1 1 calc R
C53 C 0.14836(18) 0.08269(16) 0.13352(14) 0.0206(5) Uani 1 1 d .
H53A H 0.1378 0.0276 0.1004 0.025 Uiso 1 1 calc R
H53B H 0.1939 0.1195 0.1181 0.025 Uiso 1 1 calc R
C39 C -0.0549(2) -0.33440(16) -0.14054(15) 0.0240(6) Uani 1 1 d .
H39 H -0.0925 -0.3587 -0.1932 0.029 Uiso 1 1 calc R
C11 C -0.55595(18) -0.32353(17) 0.19897(16) 0.0236(6) Uani 1 1 d .
H11 H -0.5752 -0.2987 0.2416 0.028 Uiso 1 1 calc R
C59 C 0.22005(19) 0.57386(17) 0.45177(16) 0.0249(6) Uani 1 1 d .
H59 H 0.1974 0.6215 0.4624 0.030 Uiso 1 1 calc R
C40 C 0.0418(2) -0.32572(16) -0.12031(15) 0.0240(6) Uani 1 1 d .
H40 H 0.0695 -0.3448 -0.1594 0.029 Uiso 1 1 calc R
C16 C -0.3132(2) -0.45671(17) 0.14337(16) 0.0280(6) Uani 1 1 d .
H16 H -0.3632 -0.4608 0.1654 0.034 Uiso 1 1 calc R
C65 C 0.4510(2) 0.44478(18) 0.21904(16) 0.0285(6) Uani 1 1 d .
H65 H 0.4770 0.4670 0.1828 0.034 Uiso 1 1 calc R
C71 C 0.52491(18) 0.27555(18) 0.57829(17) 0.0269(6) Uani 1 1 d .
H71 H 0.5662 0.2569 0.6170 0.032 Uiso 1 1 calc R
C34 C 0.38692(19) -0.13101(18) 0.13227(18) 0.0303(6) Uani 1 1 d .
H34 H 0.4464 -0.1390 0.1573 0.036 Uiso 1 1 calc R
C66 C 0.50785(19) 0.42574(18) 0.28521(17) 0.0287(6) Uani 1 1 d .
H66 H 0.5728 0.4345 0.2934 0.034 Uiso 1 1 calc R
C17 C -0.2653(3) -0.5202(2) 0.13908(19) 0.0455(9) Uani 1 1 d .
H17 H -0.2835 -0.5664 0.1582 0.055 Uiso 1 1 calc R
C3S C -0.3800(2) 0.0565(2) 0.6554(2) 0.0424(8) Uani 1 1 d .
O1S O 0.6909(3) 0.2784(3) 0.2891(2) 0.1133(14) Uani 1 1 d .
N2S N -0.4084(3) 0.1019(3) 0.6217(2) 0.0817(13) Uani 1 1 d .
C2S C 0.3623(3) -0.2233(3) -0.0844(3) 0.0939(19) Uani 1 1 d .
H2S1 H 0.4205 -0.2248 -0.0461 0.141 Uiso 1 1 calc R
H2S2 H 0.3492 -0.2664 -0.1320 0.141 Uiso 1 1 calc R
H2S3 H 0.3117 -0.2314 -0.0607 0.141 Uiso 1 1 calc R
N1S N 0.3819(4) -0.0781(4) -0.1186(3) 0.1162(18) Uani 1 1 d .
C8S C 0.8455(5) 0.3527(4) 0.2987(3) 0.0966(19) Uani 1 1 d .
H8S1 H 0.8547 0.3073 0.2623 0.145 Uiso 1 1 calc R
H8S2 H 0.9046 0.3794 0.3390 0.145 Uiso 1 1 calc R
H8S3 H 0.8225 0.3915 0.2690 0.145 Uiso 1 1 calc R
C1S C 0.3707(4) -0.1452(4) -0.1057(3) 0.0853(16) Uani 1 1 d .
C7S C 0.7771(4) 0.3219(4) 0.3378(3) 0.110(2) Uani 1 1 d .
H7S1 H 0.8045 0.2872 0.3717 0.131 Uiso 1 1 calc R
H7S2 H 0.7679 0.3688 0.3732 0.131 Uiso 1 1 calc R
C5S C 0.6236(5) 0.2424(5) 0.3303(4) 0.121(2) Uani 1 1 d .
H5S1 H 0.6102 0.2865 0.3660 0.145 Uiso 1 1 calc R
H5S2 H 0.6523 0.2071 0.3627 0.145 Uiso 1 1 calc R
C6S C 0.5294(5) 0.1911(5) 0.2663(4) 0.146(3) Uani 1 1 d .
H6S1 H 0.5010 0.2261 0.2343 0.219 Uiso 1 1 calc R
H6S2 H 0.4867 0.1690 0.2935 0.219 Uiso 1 1 calc R
H6S3 H 0.5425 0.1466 0.2318 0.219 Uiso 1 1 calc R
C4S C -0.3411(3) -0.0005(2) 0.6990(2) 0.0498(9) Uani 1 1 d .
H4S1 H -0.3162 -0.0364 0.6653 0.075 Uiso 1 1 calc R
H4S2 H -0.3898 -0.0327 0.7141 0.075 Uiso 1 1 calc R
H4S3 H -0.2913 0.0296 0.7467 0.075 Uiso 1 1 calc R
H3 H 0.232(2) 0.320(2) 0.528(2) 0.039(9) Uiso 1 1 d .
H4 H 0.200(2) 0.127(2) 0.2413(18) 0.027(9) Uiso 1 1 d .
H1 H -0.108(2) 0.0919(19) 0.5772(19) 0.036(9) Uiso 1 1 d .
H2 H -0.109(2) 0.061(2) 0.333(2) 0.035(11) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F4 Mn3 F3 80.43(5) . .
F4 Mn3 O6 137.14(5) . .
F3 Mn3 O6 72.05(5) . .
F4 Mn3 O8 79.82(6) . .
F3 Mn3 O8 136.54(6) . .
O6 Mn3 O8 141.84(6) . .
F4 Mn3 O7 120.25(6) . .
F3 Mn3 O7 78.69(5) . .
O6 Mn3 O7 86.16(6) . .
O8 Mn3 O7 78.58(6) . .
F4 Mn3 O9 70.39(5) . .
F3 Mn3 O9 108.73(5) . .
O6 Mn3 O9 87.89(6) . .
O8 Mn3 O9 100.38(6) . .
O7 Mn3 O9 168.53(6) . .
F4 Mn3 N2 130.66(6) . .
F3 Mn3 N2 144.01(6) . .
O6 Mn3 N2 72.17(6) . .
O8 Mn3 N2 74.63(7) . .
O7 Mn3 N2 95.16(6) . .
O9 Mn3 N2 73.66(6) . .
F1 Mn1 F2 103.94(5) . 2_556
F1 Mn1 F2 86.42(5) . .
F2 Mn1 F2 76.14(5) 2_556 .
F1 Mn1 O2 172.86(6) . .
F2 Mn1 O2 83.11(6) 2_556 .
F2 Mn1 O2 96.53(6) . .
F1 Mn1 O1 87.17(6) . .
F2 Mn1 O1 153.07(6) 2_556 .
F2 Mn1 O1 80.25(6) . .
O2 Mn1 O1 86.93(7) . .
F1 Mn1 N1 99.03(6) . .
F2 Mn1 N1 128.29(6) 2_556 .
F2 Mn1 N1 151.59(6) . .
O2 Mn1 N1 75.32(6) . .
O1 Mn1 N1 72.27(7) . .
F1 Mn1 O12 72.31(5) . 2_556
F2 Mn1 O12 71.83(5) 2_556 2_556
F2 Mn1 O12 135.32(5) . 2_556
O2 Mn1 O12 109.42(6) . 2_556
O1 Mn1 O12 135.08(6) . 2_556
N1 Mn1 O12 72.17(6) . 2_556
O13 Mn4 F4 173.79(6) . .
O13 Mn4 O9 100.13(7) . .
F4 Mn4 O9 85.44(6) . .
O13 Mn4 O12 82.23(7) . .
F4 Mn4 O12 91.76(6) . .
O9 Mn4 O12 167.90(7) . .
O13 Mn4 F2 86.87(6) . .
F4 Mn4 F2 90.82(5) . .
O9 Mn4 F2 85.98(6) . .
O12 Mn4 F2 82.30(6) . .
O13 Mn4 O10 89.67(7) . .
F4 Mn4 O10 92.19(6) . .
O9 Mn4 O10 98.91(6) . .
O12 Mn4 O10 92.95(6) . .
F2 Mn4 O10 174.45(5) . .
O4 Mn2 O6 173.89(7) . .
O4 Mn2 F3 94.20(6) . .
O6 Mn2 F3 83.97(6) . .
O4 Mn2 O3 91.33(7) . .
O6 Mn2 O3 90.20(7) . .
F3 Mn2 O3 173.60(6) . .
O4 Mn2 F1 79.32(6) . .
O6 Mn2 F1 94.81(6) . .
F3 Mn2 F1 89.08(5) . .
O3 Mn2 F1 88.78(6) . .
O4 Mn2 O5 93.04(6) . .
O6 Mn2 O5 92.66(6) . .
F3 Mn2 O5 86.39(6) . .
O3 Mn2 O5 96.55(7) . .
F1 Mn2 O5 170.81(6) . .
O13 Mn5 O4 111.16(6) . 2_556
O13 Mn5 F1 104.76(5) . 2_556
O4 Mn5 F1 71.24(5) 2_556 2_556
O13 Mn5 O15 164.49(6) . .
O4 Mn5 O15 83.26(6) 2_556 .
F1 Mn5 O15 84.87(5) 2_556 .
O13 Mn5 O12 68.71(6) . .
O4 Mn5 O12 144.50(6) 2_556 .
F1 Mn5 O12 74.59(5) 2_556 .
O15 Mn5 O12 103.15(6) . .
O13 Mn5 O14 85.87(6) . .
O4 Mn5 O14 132.65(6) 2_556 .
F1 Mn5 O14 148.88(6) 2_556 .
O15 Mn5 O14 79.88(6) . .
O12 Mn5 O14 82.66(6) . .
O13 Mn5 N3 72.91(6) . .
O4 Mn5 N3 70.82(6) 2_556 .
F1 Mn5 N3 137.78(6) 2_556 .
O15 Mn5 N3 108.26(6) . .
O12 Mn5 N3 135.67(6) . .
O14 Mn5 N3 73.16(6) . .
Mn1 F2 Mn1 103.86(5) 2_556 .
Mn1 F2 Mn4 104.61(5) 2_556 .
Mn1 F2 Mn4 142.47(6) . .
Mn4 F4 Mn3 103.96(6) . .
C5 N1 C4 112.29(18) . .
C5 N1 C2 109.95(18) . .
C4 N1 C2 111.33(18) . .
C5 N1 Mn1 107.73(13) . .
C4 N1 Mn1 105.98(13) . .
C2 N1 Mn1 109.39(13) . .
Mn2 F3 Mn3 99.67(5) . .
Mn1 F1 Mn2 148.16(7) . .
Mn1 F1 Mn5 111.26(5) . 2_556
Mn2 F1 Mn5 97.35(5) . 2_556
C6 O12 Mn4 122.01(13) 2_556 .
C6 O12 Mn5 118.18(13) 2_556 .
Mn4 O12 Mn5 101.79(7) . .
C6 O12 Mn1 113.42(13) 2_556 2_556
Mn4 O12 Mn1 100.30(6) . 2_556
Mn5 O12 Mn1 96.99(6) . 2_556
C74 O13 Mn4 127.79(14) . .
C74 O13 Mn5 121.90(13) . .
Mn4 O13 Mn5 106.94(7) . .
C54 O10 Mn4 136.32(15) . .
C49 O6 Mn2 124.07(14) . .
C49 O6 Mn3 118.83(13) . .
Mn2 O6 Mn3 102.14(7) . .
C3 O2 Mn1 116.09(14) . .
C3 O2 H1 111(2) . .
Mn1 O2 H1 114(2) . .
C28 O7 Mn3 130.85(15) . .
C51 O9 Mn4 128.49(14) . .
C51 O9 Mn3 113.20(13) . .
Mn4 O9 Mn3 98.28(7) . .
C7 O15 Mn5 128.23(15) 2_556 .
C28 O5 Mn2 126.21(15) . .
C77 O14 Mn5 110.59(14) . .
C77 O14 H3 110(2) . .
Mn5 O14 H3 110(2) . .
C27 O4 Mn2 127.54(13) . .
C27 O4 Mn5 124.80(13) . 2_556
Mn2 O4 Mn5 107.44(7) . 2_556
C1 O1 Mn1 107.68(14) . .
C1 O1 H2 114(3) . .
Mn1 O1 H2 109(3) . .
C53 O8 Mn3 110.23(14) . .
C53 O8 H4 107(2) . .
Mn3 O8 H4 110(2) . .
C7 O3 Mn2 131.01(15) . .
C47 C42 C43 117.8(2) . .
C47 C42 C29 123.1(2) . .
C43 C42 C29 119.1(2) . .
C10 C9 C14 117.8(2) . .
C10 C9 C8 124.7(2) . .
C14 C9 C8 117.3(2) . .
C78 N3 C75 113.19(19) . .
C78 N3 C76 111.29(19) . .
C75 N3 C76 112.21(19) . .
C78 N3 Mn5 106.10(13) . .
C75 N3 Mn5 102.97(14) . .
C76 N3 Mn5 110.58(14) . .
C36 C29 C30 108.39(18) . .
C36 C29 C42 110.14(19) . .
C30 C29 C42 112.01(18) . .
C36 C29 C28 110.42(18) . .
C30 C29 C28 109.44(18) . .
C42 C29 C28 106.44(18) . .
C9 C10 C11 120.7(2) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
O1 C1 C2 105.06(19) . .
O1 C1 H1A 110.7 . .
C2 C1 H1A 110.7 . .
O1 C1 H1B 110.7 . .
C2 C1 H1B 110.7 . .
H1A C1 H1B 108.8 . .
N3 C78 C27 111.00(19) . 2_556
N3 C78 H78A 109.4 . .
C27 C78 H78A 109.4 2_556 .
N3 C78 H78B 109.4 . .
C27 C78 H78B 109.4 2_556 .
H78A C78 H78B 108.0 . .
C26 C21 C22 117.5(2) . .
C26 C21 C8 124.3(2) . .
C22 C21 C8 118.1(2) . .
C9 C8 C15 111.76(19) . .
C9 C8 C21 104.74(18) . .
C15 C8 C21 116.33(19) . .
C9 C8 C7 116.14(19) . .
C15 C8 C7 99.36(17) . .
C21 C8 C7 108.94(18) . .
O4 C27 C78 107.89(19) . 2_556
O4 C27 H27A 110.1 . .
C78 C27 H27A 110.1 2_556 .
O4 C27 H27B 110.1 . .
C78 C27 H27B 110.1 2_556 .
H27A C27 H27B 108.4 . .
C60 C61 C56 121.7(2) . .
C60 C61 H61 119.2 . .
C56 C61 H61 119.2 . .
O15 C7 O3 127.0(2) 2_556 .
O15 C7 C8 119.7(2) 2_556 .
O3 C7 C8 113.05(19) . .
N1 C5 C6 113.41(19) . .
N1 C5 H5A 108.9 . .
C6 C5 H5A 108.9 . .
N1 C5 H5B 108.9 . .
C6 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
C41 C36 C37 117.3(2) . .
C41 C36 C29 119.0(2) . .
C37 C36 C29 123.6(2) . .
C52 N2 C48 112.24(18) . .
C52 N2 C50 111.20(18) . .
C48 N2 C50 113.09(19) . .
C52 N2 Mn3 109.64(14) . .
C48 N2 Mn3 101.27(13) . .
C50 N2 Mn3 108.89(13) . .
O7 C28 O5 126.0(2) . .
O7 C28 C29 118.6(2) . .
O5 C28 C29 115.4(2) . .
C71 C70 C69 120.1(3) . .
C71 C70 H70 119.9 . .
C69 C70 H70 119.9 . .
C35 C30 C31 117.3(2) . .
C35 C30 C29 124.1(2) . .
C31 C30 C29 118.6(2) . .
C13 C12 C11 119.6(2) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
O2 C3 C4 110.80(19) . .
O2 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
O2 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C61 C56 C57 117.5(2) . .
C61 C56 C55 119.6(2) . .
C57 C56 C55 122.3(2) . .
C43 C44 C45 120.1(2) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
O13 C74 C75 109.05(18) . .
O13 C74 H74A 109.9 . .
C75 C74 H74A 109.9 . .
O13 C74 H74B 109.9 . .
C75 C74 H74B 109.9 . .
H74A C74 H74B 108.3 . .
N3 C75 C74 111.8(2) . .
N3 C75 H75A 109.3 . .
C74 C75 H75A 109.3 . .
N3 C75 H75B 109.3 . .
C74 C75 H75B 109.3 . .
H75A C75 H75B 107.9 . .
C13 C14 C9 121.8(2) . .
C13 C14 H14 119.1 . .
C9 C14 H14 119.1 . .
C40 C41 C36 121.5(2) . .
C40 C41 H41 119.3 . .
C36 C41 H41 119.3 . .
N1 C2 C1 110.97(18) . .
N1 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N1 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C32 C31 C30 121.7(2) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
N2 C50 C51 109.95(19) . .
N2 C50 H50A 109.7 . .
C51 C50 H50A 109.7 . .
N2 C50 H50B 109.7 . .
C51 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
O9 C51 C50 108.37(18) . .
O9 C51 H51A 110.0 . .
C50 C51 H51A 110.0 . .
O9 C51 H51B 110.0 . .
C50 C51 H51B 110.0 . .
H51A C51 H51B 108.4 . .
O12 C6 C5 109.93(18) 2_556 .
O12 C6 H6A 109.7 2_556 .
C5 C6 H6A 109.7 . .
O12 C6 H6B 109.7 2_556 .
C5 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
C69 C68 C73 117.9(2) . .
C69 C68 C55 124.6(2) . .
C73 C68 C55 117.4(2) . .
C67 C62 C63 117.3(2) . .
C67 C62 C55 122.6(2) . .
C63 C62 C55 119.4(2) . .
C21 C26 C25 120.6(3) . .
C21 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
N3 C76 C77 110.8(2) . .
N3 C76 H76A 109.5 . .
C77 C76 H76A 109.5 . .
N3 C76 H76B 109.5 . .
C77 C76 H76B 109.5 . .
H76A C76 H76B 108.1 . .
N1 C4 C3 110.68(19) . .
N1 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C44 C43 C42 121.4(3) . .
C44 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
C23 C22 C21 121.9(2) . .
C23 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C46 C45 C44 119.3(2) . .
C46 C45 H45 120.4 . .
C44 C45 H45 120.4 . .
C61 C60 C59 120.1(2) . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C34 C33 C32 119.1(2) . .
C34 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
O14 C77 C76 110.8(2) . .
O14 C77 H77A 109.5 . .
C76 C77 H77A 109.5 . .
O14 C77 H77B 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 108.1 . .
C33 C32 C31 120.1(2) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C45 C46 C47 120.5(3) . .
C45 C46 H46 119.8 . .
C47 C46 H46 119.8 . .
C59 C58 C57 120.3(2) . .
C59 C58 H58 119.8 . .
C57 C58 H58 119.8 . .
O6 C49 C48 110.18(18) . .
O6 C49 H49A 109.6 . .
C48 C49 H49A 109.6 . .
O6 C49 H49B 109.6 . .
C48 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
N2 C52 C53 111.61(19) . .
N2 C52 H52A 109.3 . .
C53 C52 H52A 109.3 . .
N2 C52 H52B 109.3 . .
C53 C52 H52B 109.3 . .
H52A C52 H52B 108.0 . .
C58 C57 C56 121.0(2) . .
C58 C57 H57 119.5 . .
C56 C57 H57 119.5 . .
C16 C15 C20 117.8(2) . .
C16 C15 C8 120.6(2) . .
C20 C15 C8 120.9(2) . .
N2 C48 C49 111.48(18) . .
N2 C48 H48A 109.3 . .
C49 C48 H48A 109.3 . .
N2 C48 H48B 109.3 . .
C49 C48 H48B 109.3 . .
H48A C48 H48B 108.0 . .
O11 C54 O10 126.2(2) . .
O11 C54 C55 118.5(2) . .
O10 C54 C55 115.2(2) . .
C38 C37 C36 121.1(2) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C12 C13 C14 119.6(2) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C42 C47 C46 120.9(2) . .
C42 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C25 C24 C23 119.3(3) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C56 C55 C68 116.14(19) . .
C56 C55 C62 103.72(18) . .
C68 C55 C62 111.46(19) . .
C56 C55 C54 109.27(18) . .
C68 C55 C54 103.48(18) . .
C62 C55 C54 113.07(19) . .
C30 C35 C34 121.0(2) . .
C30 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
C64 C63 C62 121.6(2) . .
C64 C63 H63 119.2 . .
C62 C63 H63 119.2 . .
C22 C23 C24 119.8(3) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C73 C72 C71 119.9(3) . .
C73 C72 H72 120.1 . .
C71 C72 H72 120.1 . .
C65 C64 C63 120.3(2) . .
C65 C64 H64 119.8 . .
C63 C64 H64 119.8 . .
C62 C67 C66 121.2(2) . .
C62 C67 H67 119.4 . .
C66 C67 H67 119.4 . .
C39 C38 C37 120.3(2) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C19 C20 C15 121.1(3) . .
C19 C20 H20 119.4 . .
C15 C20 H20 119.4 . .
C72 C73 C68 121.5(2) . .
C72 C73 H73 119.2 . .
C68 C73 H73 119.2 . .
C68 C69 C70 121.0(2) . .
C68 C69 H69 119.5 . .
C70 C69 H69 119.5 . .
C24 C25 C26 120.9(3) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C18 C19 C20 120.3(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C17 C18 C19 119.4(3) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
O8 C53 C52 110.23(19) . .
O8 C53 H53A 109.6 . .
C52 C53 H53A 109.6 . .
O8 C53 H53B 109.6 . .
C52 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
C38 C39 C40 119.5(2) . .
C38 C39 H39 120.2 . .
C40 C39 H39 120.3 . .
C12 C11 C10 120.5(2) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C58 C59 C60 119.4(2) . .
C58 C59 H59 120.3 . .
C60 C59 H59 120.3 . .
C39 C40 C41 120.2(2) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C15 C16 C17 120.7(3) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C66 C65 C64 118.9(2) . .
C66 C65 H65 120.6 . .
C64 C65 H65 120.6 . .
C70 C71 C72 119.6(2) . .
C70 C71 H71 120.2 . .
C72 C71 H71 120.2 . .
C33 C34 C35 120.8(3) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C65 C66 C67 120.6(2) . .
C65 C66 H66 119.7 . .
C67 C66 H66 119.7 . .
C18 C17 C16 120.6(3) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
N2S C3S C4S 178.5(5) . .
C7S O1S C5S 116.4(5) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
N1S C1S C2S 175.7(7) . .
O1S C7S C8S 117.2(5) . .
O1S C7S H7S1 108.0 . .
C8S C7S H7S1 108.0 . .
O1S C7S H7S2 108.0 . .
C8S C7S H7S2 108.0 . .
H7S1 C7S H7S2 107.3 . .
O1S C5S C6S 110.4(5) . .
O1S C5S H5S1 109.6 . .
C6S C5S H5S1 109.6 . .
O1S C5S H5S2 109.6 . .
C6S C5S H5S2 109.6 . .
H5S1 C5S H5S2 108.1 . .
C5S C6S H6S1 109.5 . .
C5S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C5S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn3 F4 2.1674(13) .
Mn3 F3 2.1753(13) .
Mn3 O6 2.1873(15) .
Mn3 O8 2.2308(17) .
Mn3 O7 2.2492(16) .
Mn3 O9 2.3061(16) .
Mn3 N2 2.3836(19) .
Mn1 F1 2.0954(13) .
Mn1 F2 2.1136(12) 2_556
Mn1 F2 2.1560(13) .
Mn1 O2 2.2085(17) .
Mn1 O1 2.2573(18) .
Mn1 N1 2.3888(19) .
Mn1 O12 2.4682(16) 2_556
Mn4 O13 1.8834(16) .
Mn4 F4 1.8907(13) .
Mn4 O9 1.9133(15) .
Mn4 O12 1.9258(15) .
Mn4 F2 2.1722(13) .
Mn4 O10 2.2627(16) .
Mn2 O4 1.8542(15) .
Mn2 O6 1.8728(15) .
Mn2 F3 1.9617(13) .
Mn2 O3 1.9744(16) .
Mn2 F1 2.1279(13) .
Mn2 O5 2.1307(16) .
Mn5 O13 2.1691(15) .
Mn5 O4 2.1747(16) 2_556
Mn5 F1 2.2035(13) 2_556
Mn5 O15 2.2222(16) .
Mn5 O12 2.2673(16) .
Mn5 O14 2.2913(17) .
Mn5 N3 2.423(2) .
F2 Mn1 2.1136(12) 2_556
N1 C5 1.477(3) .
N1 C4 1.480(3) .
N1 C2 1.485(3) .
F1 Mn5 2.2035(13) 2_556
O12 C6 1.425(3) 2_556
O12 Mn1 2.4682(16) 2_556
O13 C74 1.401(3) .
O10 C54 1.272(3) .
O6 C49 1.415(3) .
O2 C3 1.426(3) .
O2 H1 0.83(3) .
O7 C28 1.254(3) .
O9 C51 1.425(3) .
O15 C7 1.242(3) 2_556
O5 C28 1.269(3) .
O14 C77 1.430(3) .
O14 H3 0.86(3) .
O4 C27 1.404(3) .
O4 Mn5 2.1747(16) 2_556
O1 C1 1.427(3) .
O1 H2 0.68(3) .
O8 C53 1.431(3) .
O8 H4 0.77(3) .
O3 C7 1.271(3) .
C42 C47 1.387(4) .
C42 C43 1.394(3) .
C42 C29 1.542(3) .
C9 C10 1.382(3) .
C9 C14 1.391(3) .
C9 C8 1.536(3) .
N3 C78 1.472(3) .
N3 C75 1.473(3) .
N3 C76 1.474(3) .
C29 C36 1.542(3) .
C29 C30 1.542(3) .
C29 C28 1.571(3) .
C10 C11 1.391(3) .
C10 H10 0.9300 .
O11 C54 1.244(3) .
C1 C2 1.513(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C78 C27 1.519(3) 2_556
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C21 C26 1.390(3) .
C21 C22 1.395(3) .
C21 C8 1.538(3) .
C8 C15 1.538(3) .
C8 C7 1.563(3) .
C27 C78 1.519(3) 2_556
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C61 C60 1.383(4) .
C61 C56 1.391(3) .
C61 H61 0.9300 .
C7 O15 1.242(3) 2_556
C5 C6 1.513(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C36 C41 1.392(3) .
C36 C37 1.395(3) .
N2 C52 1.470(3) .
N2 C48 1.472(3) .
N2 C50 1.475(3) .
C70 C71 1.376(4) .
C70 C69 1.395(3) .
C70 H70 0.9300 .
C30 C35 1.388(3) .
C30 C31 1.392(3) .
C12 C13 1.376(4) .
C12 C11 1.379(4) .
C12 H12 0.9300 .
C3 C4 1.517(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C56 C57 1.399(3) .
C56 C55 1.537(3) .
C44 C43 1.381(3) .
C44 C45 1.386(4) .
C44 H44 0.9300 .
C74 C75 1.521(3) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C14 C13 1.386(3) .
C14 H14 0.9300 .
C41 C40 1.386(4) .
C41 H41 0.9300 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C31 C32 1.387(3) .
C31 H31 0.9300 .
C50 C51 1.528(3) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C6 O12 1.425(3) 2_556
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C68 C69 1.384(3) .
C68 C73 1.394(4) .
C68 C55 1.538(3) .
C62 C67 1.384(3) .
C62 C63 1.390(3) .
C62 C55 1.548(3) .
C26 C25 1.393(4) .
C26 H26 0.9300 .
C76 C77 1.508(4) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C43 H43 0.9300 .
C22 C23 1.382(4) .
C22 H22 0.9300 .
C45 C46 1.380(4) .
C45 H45 0.9300 .
C60 C59 1.385(4) .
C60 H60 0.9300 .
C33 C34 1.375(4) .
C33 C32 1.382(4) .
C33 H33 0.9300 .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C32 H32 0.9300 .
C46 C47 1.391(4) .
C46 H46 0.9300 .
C58 C59 1.381(4) .
C58 C57 1.390(4) .
C58 H58 0.9300 .
C49 C48 1.526(3) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C52 C53 1.509(4) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C57 H57 0.9300 .
C15 C16 1.384(4) .
C15 C20 1.387(4) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C54 C55 1.565(3) .
C37 C38 1.391(3) .
C37 H37 0.9300 .
C13 H13 0.9300 .
C47 H47 0.9300 .
C24 C25 1.376(4) .
C24 C23 1.384(4) .
C24 H24 0.9300 .
C35 C34 1.392(4) .
C35 H35 0.9300 .
C63 C64 1.384(3) .
C63 H63 0.9300 .
C23 H23 0.9300 .
C72 C73 1.376(4) .
C72 C71 1.389(4) .
C72 H72 0.9300 .
C64 C65 1.381(4) .
C64 H64 0.9300 .
C67 C66 1.394(4) .
C67 H67 0.9300 .
C38 C39 1.376(4) .
C38 H38 0.9300 .
C20 C19 1.384(4) .
C20 H20 0.9300 .
C73 H73 0.9300 .
C69 H69 0.9300 .
C25 H25 0.9300 .
C19 C18 1.370(5) .
C19 H19 0.9300 .
C18 C17 1.371(5) .
C18 H18 0.9300 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C39 C40 1.378(4) .
C39 H39 0.9300 .
C11 H11 0.9300 .
C59 H59 0.9300 .
C40 H40 0.9300 .
C16 C17 1.386(4) .
C16 H16 0.9300 .
C65 C66 1.374(4) .
C65 H65 0.9300 .
C71 H71 0.9300 .
C34 H34 0.9300 .
C66 H66 0.9300 .
C17 H17 0.9300 .
C3S N2S 1.119(5) .
C3S C4S 1.435(5) .
O1S C7S 1.356(6) .
O1S C5S 1.500(8) .
C2S C1S 1.427(8) .
C2S H2S1 0.9600 .
C2S H2S2 0.9600 .
C2S H2S3 0.9600 .
N1S C1S 1.185(7) .
C8S C7S 1.455(8) .
C8S H8S1 0.9600 .
C8S H8S2 0.9600 .
C8S H8S3 0.9600 .
C7S H7S1 0.9700 .
C7S H7S2 0.9700 .
C5S C6S 1.564(9) .
C5S H5S1 0.9700 .
C5S H5S2 0.9700 .
C6S H6S1 0.9600 .
C6S H6S2 0.9600 .
C6S H6S3 0.9600 .
C4S H4S1 0.9600 .
C4S H4S2 0.9600 .
C4S H4S3 0.9600 .
